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Compound Detail

CHEMBL5746541

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Cc1ncc(NC(=O)c2csc([C@@H]3C[C@H]3NCC3CCOCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5746541
Phase Preclinical
Structure Type MOL
InChI Key GWIDHHJFQPFMDV-HUUCEWRRSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.64
ALogP
6
HBA
2
HBD
63.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O2S2
MW 377.54
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 12 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.21 4.21 61000.0 6
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.02 4.02 96000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 MAO-A Inhibitory Activity: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 MAO-A Inhibitory Assay: The MAO-A inhibitory activity evaluation described below... -
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 MAO-A Inhibitory Assay: A test compound dissolved in DMSO was added to a reactio... -
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 Inhibition Assay: A test compound dissolved in DMSO was added to a reaction solu... -
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 Inhibition Activity Assay: MAO-A: The MAO-A inhibitory activity evaluation descr... -
Amine oxidase [flavin-containing] A IC50 = 61000.0 nM 4.21 Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 MAO-B Inhibitory Activity: The MAO-B inhibitory activity evaluation described be... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 MAO-B Inhibitory Assay: The MAO-B inhibitory activity evaluation described below... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 MAO-B Inhibitory Assay: A test compound dissolved in DMSO was added to a reactio... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 Inhibition Assay: A test compound dissolved in DMSO was added to a reaction solu... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 Inhibition Activity Assay: MAO-B: The MAO-B inhibitory activity evaluation descr... -
Amine oxidase [flavin-containing] B IC50 = 96000.0 nM 4.02 Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described be... -

Data from ChEMBL 36 via Core Engine